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bis(4-hydroxyphenyl)methanol
ID: ALA2269051
Cas Number: 69552-26-7
PubChem CID: 13542891
Max Phase: Preclinical
Molecular Formula: C13H12O3
Molecular Weight: 216.24
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Oc1ccc(C(O)c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H
Standard InChI Key: CIDJXBNFIKRPHX-UHFFFAOYSA-N
Molfile:
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
5.3557 -2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 -3.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0626 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7723 -3.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7695 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0608 -2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4756 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1849 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1846 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8930 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6002 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8855 -2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4725 -1.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3099 -4.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 -4.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
7 14 1 0
11 15 1 0
2 16 1 0
M END
Associated Targets(non-human)
Molecule Features
Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 216.24 | Molecular Weight (Monoisotopic): 216.0786 | AlogP: 2.18 | #Rotatable Bonds: 2 |
Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.17 | CX Basic pKa: ┄ | CX LogP: 2.38 | CX LogD: 2.38 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 0.45 |
References
1. Miles JE, Ramsewak RS, Nair MG.. (2000) Antifeedant and mosquitocidal compounds from Delphinium x cultorum cv. Magic fountains flowers., 48 (2): [PMID:10691665] [10.1021/jf990354d] |